data_7SK
# 
_chem_comp.id                                    7SK 
_chem_comp.name                                  "(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-24 
_chem_comp.pdbx_modified_date                    2016-10-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        393.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7SK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5KGX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
7SK C10  C1  C 0 1 N N N 12.694 -46.084 -13.792 -1.701 -1.350 1.757  C10  7SK 1  
7SK C13  C2  C 0 1 Y N N 9.758  -46.556 -15.853 -0.200 1.050  -0.199 C13  7SK 2  
7SK C15  C3  C 0 1 Y N N 8.710  -44.605 -16.757 1.342  -0.473 -1.433 C15  7SK 3  
7SK C17  C4  C 0 1 Y N N 7.995  -42.838 -15.280 3.606  -0.795 -0.692 C17  7SK 4  
7SK C20  C5  C 0 1 N N N 7.567  -41.680 -12.713 5.589  -0.653 1.261  C20  7SK 5  
7SK C21  C6  C 0 1 N N N 8.330  -42.982 -12.746 4.488  0.407  1.344  C21  7SK 6  
7SK C22  C7  C 0 1 Y N N 8.464  -43.560 -14.185 3.394  0.082  0.359  C22  7SK 7  
7SK C24  C8  C 0 1 Y N N 9.154  -47.740 -16.288 -0.501 2.486  -0.313 C24  7SK 8  
7SK C26  C9  C 0 1 Y N N 7.544  -49.377 -17.054 -0.333 4.856  -0.624 C26  7SK 9  
7SK C28  C10 C 0 1 Y N N 9.856  -49.991 -16.736 -2.465 3.876  -0.107 C28  7SK 10 
7SK C01  C11 C 0 1 N N N 12.591 -48.784 -15.853 -3.775 1.040  0.467  C01  7SK 11 
7SK N02  N1  N 0 1 Y N N 11.308 -48.105 -15.940 -2.374 1.351  0.171  N02  7SK 12 
7SK C03  C12 C 0 1 Y N N 11.096 -46.830 -15.650 -1.369 0.429  0.089  C03  7SK 13 
7SK C04  C13 C 0 1 N N S 12.116 -45.793 -15.181 -1.536 -1.056 0.289  C04  7SK 14 
7SK O05  O1  O 0 1 N N N 13.158 -45.765 -16.120 -2.693 -1.505 -0.420 O05  7SK 15 
7SK C06  C14 C 0 1 N N N 13.000 -45.186 -17.400 -2.605 -2.855 -0.879 C06  7SK 16 
7SK C07  C15 C 0 1 N N N 12.104 -43.948 -17.451 -2.418 -3.789 0.317  C07  7SK 17 
7SK C08  C16 C 0 1 N N N 14.381 -44.719 -17.855 -3.892 -3.226 -1.620 C08  7SK 18 
7SK C09  C17 C 0 1 N N N 12.522 -46.235 -18.406 -1.413 -2.995 -1.828 C09  7SK 19 
7SK O11  O2  O 0 1 N N N 13.919 -45.907 -13.566 -2.741 -1.805 2.169  O11  7SK 20 
7SK O12  O3  O 0 1 N N N 11.945 -46.491 -12.862 -0.690 -1.111 2.607  O12  7SK 21 
7SK C14  C18 C 0 1 Y N N 9.164  -45.327 -15.660 1.125  0.407  -0.373 C14  7SK 22 
7SK C16  C19 C 0 1 Y N N 8.125  -43.364 -16.567 2.575  -1.068 -1.587 C16  7SK 23 
7SK O18  O4  O 0 1 N N N 7.391  -41.551 -15.120 4.804  -1.407 -0.881 O18  7SK 24 
7SK C19  C20 C 0 1 N N N 7.735  -40.874 -13.965 5.945  -0.863 -0.216 C19  7SK 25 
7SK C23  C21 C 0 1 Y N N 9.055  -44.806 -14.374 2.157  0.680  0.520  C23  7SK 26 
7SK C25  C22 C 0 1 Y N N 7.842  -48.079 -16.654 0.266  3.616  -0.591 C25  7SK 27 
7SK C27  C23 C 0 1 Y N N 8.554  -50.331 -17.091 -1.694 4.983  -0.382 C27  7SK 28 
7SK C29  C24 C 0 1 Y N N 10.157 -48.680 -16.328 -1.879 2.614  -0.068 C29  7SK 29 
7SK H151 H1  H 0 0 N N N 8.813  -45.010 -17.753 0.544  -0.692 -2.127 H151 7SK 30 
7SK H201 H2  H 0 0 N N N 7.926  -41.084 -11.861 6.469  -0.313 1.806  H201 7SK 31 
7SK H202 H3  H 0 0 N N N 6.498  -41.903 -12.580 5.231  -1.589 1.689  H202 7SK 32 
7SK H212 H4  H 0 0 N N N 7.802  -43.716 -12.119 4.075  0.423  2.353  H212 7SK 33 
7SK H211 H5  H 0 0 N N N 9.338  -42.810 -12.340 4.908  1.385  1.109  H211 7SK 34 
7SK H261 H6  H 0 0 N N N 6.535  -49.642 -17.334 0.259  5.733  -0.839 H261 7SK 35 
7SK H281 H7  H 0 0 N N N 10.637 -50.736 -16.774 -3.523 3.986  0.079  H281 7SK 36 
7SK H012 H8  H 0 0 N N N 13.359 -48.075 -15.509 -3.935 1.078  1.545  H012 7SK 37 
7SK H013 H9  H 0 0 N N N 12.517 -49.618 -15.140 -4.420 1.770  -0.022 H013 7SK 38 
7SK H011 H10 H 0 0 N N N 12.868 -49.172 -16.844 -4.012 0.042  0.099  H011 7SK 39 
7SK H041 H11 H 0 0 N N N 11.618 -44.813 -15.146 -0.655 -1.574 -0.089 H041 7SK 40 
7SK H071 H12 H 0 0 N N N 12.462 -43.206 -16.722 -3.268 -3.690 0.993  H071 7SK 41 
7SK H073 H13 H 0 0 N N N 12.135 -43.514 -18.461 -2.352 -4.819 -0.033 H073 7SK 42 
7SK H072 H14 H 0 0 N N N 11.070 -44.233 -17.206 -1.502 -3.525 0.845  H072 7SK 43 
7SK H083 H15 H 0 0 N N N 14.761 -43.961 -17.155 -4.025 -2.560 -2.472 H083 7SK 44 
7SK H082 H16 H 0 0 N N N 15.069 -45.577 -17.876 -3.825 -4.256 -1.970 H082 7SK 45 
7SK H081 H17 H 0 0 N N N 14.307 -44.283 -18.862 -4.742 -3.126 -0.944 H081 7SK 46 
7SK H093 H18 H 0 0 N N N 11.526 -46.598 -18.112 -0.496 -2.730 -1.300 H093 7SK 47 
7SK H092 H19 H 0 0 N N N 12.467 -45.784 -19.408 -1.346 -4.025 -2.178 H092 7SK 48 
7SK H091 H20 H 0 0 N N N 13.229 -47.077 -18.421 -1.546 -2.329 -2.680 H091 7SK 49 
7SK H1   H21 H 0 1 N N N 12.458 -46.612 -12.071 -0.841 -1.319 3.539  H1   7SK 50 
7SK H161 H22 H 0 0 N N N 7.768  -42.801 -17.417 2.743  -1.750 -2.407 H161 7SK 51 
7SK H192 H23 H 0 0 N N N 8.790  -40.571 -14.043 6.212  0.092  -0.669 H192 7SK 52 
7SK H191 H24 H 0 0 N N N 7.101  -39.978 -13.887 6.782  -1.555 -0.298 H191 7SK 53 
7SK H231 H25 H 0 0 N N N 9.427  -45.365 -13.528 1.992  1.362  1.342  H231 7SK 54 
7SK H251 H26 H 0 0 N N N 7.063  -47.331 -16.625 1.325  3.520  -0.779 H251 7SK 55 
7SK H271 H27 H 0 0 N N N 8.327  -51.342 -17.397 -2.152 5.961  -0.411 H271 7SK 56 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
7SK C09 C06  SING N N 1  
7SK C08 C06  SING N N 2  
7SK C07 C06  SING N N 3  
7SK C06 O05  SING N N 4  
7SK C27 C26  DOUB Y N 5  
7SK C27 C28  SING Y N 6  
7SK C26 C25  SING Y N 7  
7SK C15 C16  DOUB Y N 8  
7SK C15 C14  SING Y N 9  
7SK C28 C29  DOUB Y N 10 
7SK C25 C24  DOUB Y N 11 
7SK C16 C17  SING Y N 12 
7SK C29 C24  SING Y N 13 
7SK C29 N02  SING Y N 14 
7SK C24 C13  SING Y N 15 
7SK O05 C04  SING N N 16 
7SK N02 C01  SING N N 17 
7SK N02 C03  SING Y N 18 
7SK C13 C14  SING N N 19 
7SK C13 C03  DOUB Y N 20 
7SK C14 C23  DOUB Y N 21 
7SK C03 C04  SING N N 22 
7SK C17 O18  SING N N 23 
7SK C17 C22  DOUB Y N 24 
7SK C04 C10  SING N N 25 
7SK O18 C19  SING N N 26 
7SK C23 C22  SING Y N 27 
7SK C22 C21  SING N N 28 
7SK C19 C20  SING N N 29 
7SK C10 O11  DOUB N N 30 
7SK C10 O12  SING N N 31 
7SK C21 C20  SING N N 32 
7SK C15 H151 SING N N 33 
7SK C20 H201 SING N N 34 
7SK C20 H202 SING N N 35 
7SK C21 H212 SING N N 36 
7SK C21 H211 SING N N 37 
7SK C26 H261 SING N N 38 
7SK C28 H281 SING N N 39 
7SK C01 H012 SING N N 40 
7SK C01 H013 SING N N 41 
7SK C01 H011 SING N N 42 
7SK C04 H041 SING N N 43 
7SK C07 H071 SING N N 44 
7SK C07 H073 SING N N 45 
7SK C07 H072 SING N N 46 
7SK C08 H083 SING N N 47 
7SK C08 H082 SING N N 48 
7SK C08 H081 SING N N 49 
7SK C09 H093 SING N N 50 
7SK C09 H092 SING N N 51 
7SK C09 H091 SING N N 52 
7SK O12 H1   SING N N 53 
7SK C16 H161 SING N N 54 
7SK C19 H192 SING N N 55 
7SK C19 H191 SING N N 56 
7SK C23 H231 SING N N 57 
7SK C25 H251 SING N N 58 
7SK C27 H271 SING N N 59 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
7SK SMILES           ACDLabs              12.01 "C(=O)(O)C(c4c(c2ccc1OCCCc1c2)c3ccccc3n4C)OC(C)(C)C"                                                                                                                 
7SK InChI            InChI                1.03  "InChI=1S/C24H27NO4/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27)/t22-/m0/s1" 
7SK InChIKey         InChI                1.03  JEETZBQOULTRJG-QFIPXVFZSA-N                                                                                                                                          
7SK SMILES_CANONICAL CACTVS               3.385 "Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O"                                                                                                               
7SK SMILES           CACTVS               3.385 "Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O"                                                                                                                
7SK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)O[C@@H](c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)C(=O)O"                                                                                                            
7SK SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)C(=O)O"                                                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
7SK "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid"                     
7SK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7SK "Create component" 2016-10-24 RCSB 
7SK "Initial release"  2016-11-02 RCSB 
# 
